4-{2-[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidin-1-yl]-2-oxoethyl}-1,2,3,6-tetrahydropyridazine-3,6-dione

• ChemBase ID: 719562
• Molecular Formular: C15H21N3O4
• Molecular Mass: 307.34494
• Monoisotopic Mass: 307.15320617
• SMILES: c1(c(=O)[nH][nH]c(=O)c1)CC(=O)N1CC(CC=C)(CO)CCC1
• Canonical SMILES: C=CCC1(CO)CCCN(C1)C(=O)Cc1cc(=O)[nH][nH]c1=O
• InChI: InChI=1S/C15H21N3O4/c1-2-4-15(10-19)5-3-6-18(9-15)13(21)8-11-7-12(20)16-17-14(11)22/h2,7,19H,1,3-6,8-10H2,(H,16,20)(H,17,22)
• InChIKey: NPKNSRZEDJBBLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidin-1-yl]-2-oxoethyl}-1,2,3,6-tetrahydropyridazine-3,6-dione
• IUPAC Traditional name: 4-{2-[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidin-1-yl]-2-oxoethyl}-1,2-dihydropyridazine-3,6-dione
• Synonyms: 4-{2-[3-allyl-3-(hydroxymethyl)-1-piperidinyl]-2-oxoethyl}-1,2-dihydro-3,6-pyridazinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.3618355
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.1559612
• LogD (pH = 7.4): -1.1563755
• Log P: -1.1559557
• Molar Refractivity: 80.923 cm^3
• Polarizability: 30.737804 Å^3
• Polar Surface Area: 98.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.25
• LOG S: -2.96
• Polar Surface Area: 106.26 Å^2
• Rotatable Bonds: 5